NHN
概要
| 表記: | (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE |
| 組成式: | C42 H56 N6 O9 |
| 電荷: | 0 |
| 化学式量: | 788.929 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (6R,8S,11S)-11-cyclohexyl-N-[(1S)-1-{[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}butyl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[14.3.1.1~6,9~]henicosa-1(20),16,18-triene-8-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(N(C)C)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C2N3C(=O)C(NC(=O)CCc4cccc(OCCOC(C2)C3)c4)C5CCCCC5)CCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c5ccccc5 |
| SMILES | CACTVS | 3.341 | CCC[CH](NC(=O)[CH]1C[CH]2CN1C(=O)[CH](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O)NCC(=O)N[CH](C(=O)N(C)C)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N(C)C)NC(=O)[C@@H]2CC3CN2C(=O)[C@@H](NC(=O)CCc4cccc(c4)OCCO3)C5CCCCC5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)NC(=O)C2CC3CN2C(=O)C(NC(=O)CCc4cccc(c4)OCCO3)C5CCCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C42H56N6O9/c1-4-12-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-14-7-5-8-15-28)44-39(52)33-24-31-26-48(33)42(55)37(29-16-9-6-10-17-29)45-34(49)20-19-27-13-11-18-30(23-27)56-21-22-57-31/h5,7-8,11,13-15,18,23,29,31-33,36-37H,4,6,9-10,12,16-17,19-22,24-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32+,33+,36+,37+/m1/s1 |
| InChIKey | InChI | 1.03 | RJPSYFVTRHPRGV-HVHRWFTHSA-N |
